This webpage is not finished.

EMSL Arrows is a revolutionary approach to materials and chemical simulations that uses NWChem and chemical computational databases to make materials and chemical modeling accessible via a broad spectrum of digital communications including posts to web APIs, social networks, and traditional email. With this webpage, a molecule can be entered into EMSL Arrows using either an esmiles string, a 2D molecular builder, a 3D molecular builder, or as a NWChem input deck.

some text is here

Queue Label:




NWChem Job Queue

The Arrows NWChem Job queue can be used for running specialized input decks. This way to run NWChem is useful for defining user specified geometries and other NWChem input.

Create or Load/Modify an NWChem input deck in the editor and then press the "Submit NWChem" button when finished. The "Queue Label:" entry box can be used to append a unique tag to the job.

Click here to check the status of submited NWChem Jobs

Once the job is finished in the above queue, a zip file containing output files from the NWChem job can be downloaded.


Enter an esmiles, esmiles reaction, or other Arrows input, then push the "Run Arrows" button.

   




JSMol Builder Options

Reaction Constraint Input

reaction_gamma{}
reaction_type{} reaction_indexes{}

reaction_hash text box





Enter an esmiles, esmiles reaction, or other Arrows input, then push the "Run Arrows" button.

 





The following are examples of input that can be used with EMSL Arrows. Clicking on a button places the command into the above entry box.

Molecular calculations:  

Reaction calculations:  

NMR calculations:  

Predict reactions:  

SMARTS searching:  

Generate NWChem input, Fetch NWChem output, Fetch XYZ and Fetch JSON:  

Other Arrows commands:  

ACE: High Performance Code Editor for the Web

JSmol: an open-source HTML5 viewer for chemical structures in 3D

JSME Editor Citation: B. Bienfait and P. Ertl, JSME: a free molecule editor in JavaScript, J. Cheminformatics 5:24 (2013)

This software service and its documentation were developed at the Environmental Molecular Sciences Laboratory (EMSL) at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, and Department of Defense environmental science and technology program (SERDP). THE SOFTWARE SERVICE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY, FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM, OUT OF OR IN CONNECTION WITH THE SOFTWARE SERVICE OR THE USE OR OTHER DEALINGS IN THE SOFTWARE SERVICE.

Arrows Movie
Keywords: quantum chemistry calculations - quantum chemistry computations - quantum chemistry - molecular modeling calculations - molecular modeling computations - molecular modeling - chemical modeling - chemical reactions calculations - chemical reactions computations - chemical reactions - NWChem calculations - computational chemistry - NWChem

EMSL Arrows API visited 4118125 times